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ROO
ROO
Name:2-methyl-5-{[(9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}furan-3-carboxylic acid
Formula:C17 H14 N4 O3
SMILES:OC(=O)c1cc(CNc2ncnc3[NH]c4ccccc4c32)oc1C
InChi:InChI=1S/C17H14N4O3/c1-9-12(17(22)23)6-10(24-9)7-18-15-14-11-4-2-3-5-13(11)21-16(14)20-8-19-15/h2-6,8H,7H2,1H3,(H,22,23)(H2,18,19,20,21)
Definition date:2022-06-23
Last modified:2022-07-01
Release date:2022-07-06
Identifier:2-methyl-5-{[(9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}furan-3-carboxylic acid
RP0
RP0
Name:4-[(4-bromo-3-cyanophenyl)sulfamoyl]-5-methylfuran-2-carboxamide
Formula:C13 H10 Br N3 O4 S
SMILES:O=S(=O)(Nc1cc(C#N)c(Br)cc1)c1cc(oc1C)C(N)=O
InChi:InChI=1S/C13H10BrN3O4S/c1-7-12(5-11(21-7)13(16)18)22(19,20)17-9-2-3-10(14)8(4-9)6-15/h2-5,17H,1H3,(H2,16,18)
Definition date:2022-06-23
Last modified:2022-07-01
Release date:2022-07-06
Identifier:4-[(4-bromo-3-cyanophenyl)sulfamoyl]-5-methylfuran-2-carboxamide
RPU
RPU
Name:(3R)-3-(2H-1,3-benzodioxol-5-yl)-3-[(2R)-3-(furan-2-yl)-2-methylpropanamido]propanoic acid
Formula:C18 H19 N O6
SMILES:CC(Cc1ccco1)C(=O)NC(CC(=O)O)c1ccc2OCOc2c1
InChi:InChI=1S/C18H19NO6/c1-11(7-13-3-2-6-23-13)18(22)19-14(9-17(20)21)12-4-5-15-16(8-12)25-10-24-15/h2-6,8,11,14H,7,9-10H2,1H3,(H,19,22)(H,20,21)/t11-,14-/m1/s1
Definition date:2022-06-23
Last modified:2022-07-01
Release date:2022-07-06
Identifier:(3R)-3-(2H-1,3-benzodioxol-5-yl)-3-[(2R)-3-(furan-2-yl)-2-methylpropanamido]propanoic acid
RQ8
RQ8
Name:3-(5-bromopyridin-3-yl)-N-[5-(1,1-difluoroethyl)pyridine-3-carbonyl]-L-alanine
Formula:C16 H14 Br F2 N3 O3
SMILES:Brc1cc(CC(NC(=O)c2cc(cnc2)C(C)(F)F)C(=O)O)cnc1
InChi:InChI=1S/C16H14BrF2N3O3/c1-16(18,19)11-4-10(6-21-7-11)14(23)22-13(15(24)25)3-9-2-12(17)8-20-5-9/h2,4-8,13H,3H2,1H3,(H,22,23)(H,24,25)/t13-/m0/s1
Definition date:2022-06-23
Last modified:2022-07-01
Release date:2022-07-06
Identifier:3-(5-bromopyridin-3-yl)-N-[5-(1,1-difluoroethyl)pyridine-3-carbonyl]-L-alanine
RQC
RQC
Name:(3R)-1-[3-(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)propanoyl]pyrrolidine-3-carboxylic acid
Formula:C14 H17 N5 O4
SMILES:O=C(O)C1CCN(C1)C(=O)CCC1=Nc2c(cnn2C)C(=O)N1
InChi:InChI=1S/C14H17N5O4/c1-18-12-9(6-15-18)13(21)17-10(16-12)2-3-11(20)19-5-4-8(7-19)14(22)23/h6,8H,2-5,7H2,1H3,(H,22,23)(H,16,17,21)/t8-/m1/s1
Definition date:2022-06-23
Last modified:2022-07-01
Release date:2022-07-06
Identifier:(3R)-1-[3-(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)propanoyl]pyrrolidine-3-carboxylic acid
RQI
RQI
Name:2-{2-[(6-fluoro-1H-benzimidazole-5-carbonyl)amino]ethyl}-1,3-thiazole-4-carboxylic acid
Formula:C14 H11 F N4 O3 S
SMILES:Fc1cc2[NH]cnc2cc1C(=O)NCCc1nc(cs1)C(=O)O
InChi:InChI=1S/C14H11FN4O3S/c15-8-4-10-9(17-6-18-10)3-7(8)13(20)16-2-1-12-19-11(5-23-12)14(21)22/h3-6H,1-2H2,(H,16,20)(H,17,18)(H,21,22)
Definition date:2022-06-23
Last modified:2022-07-01
Release date:2022-07-06
Identifier:2-{2-[(6-fluoro-1H-benzimidazole-5-carbonyl)amino]ethyl}-1,3-thiazole-4-carboxylic acid
RQR
RQR
Name:(1S,4R)-4-[(thieno[2,3-d]pyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
Formula:C13 H11 N3 O3 S
SMILES:O=C(O)C1C=CC(C1)NC(=O)c1ncnc2sccc12
InChi:InChI=1S/C13H11N3O3S/c17-11(16-8-2-1-7(5-8)13(18)19)10-9-3-4-20-12(9)15-6-14-10/h1-4,6-8H,5H2,(H,16,17)(H,18,19)/t7-,8+/m1/s1
Definition date:2022-06-23
Last modified:2022-07-01
Release date:2022-07-06
Identifier:(1S,4R)-4-[(thieno[2,3-d]pyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
RR3
RR3
Name:1-[4-(cyanomethyl)phenyl]-N-(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)methanesulfonamide
Formula:C15 H14 N6 O2 S
SMILES:N#CCc1ccc(cc1)CS(=O)(=O)Nc1ncnc2cnn(C)c12
InChi:InChI=1S/C15H14N6O2S/c1-21-14-13(8-19-21)17-10-18-15(14)20-24(22,23)9-12-4-2-11(3-5-12)6-7-16/h2-5,8,10H,6,9H2,1H3,(H,17,18,20)
Definition date:2022-06-23
Last modified:2022-07-01
Release date:2022-07-06
Identifier:1-[4-(cyanomethyl)phenyl]-N-(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)methanesulfonamide
RRF
RRF
Name:(1R,2R)-1-[(1H-benzimidazole-5-carbonyl)amino]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:C18 H15 N3 O4
SMILES:O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cc2nc[NH]c2cc1
InChi:InChI=1S/C18H15N3O4/c22-15-3-1-2-10-11(15)7-12(18(24)25)16(10)21-17(23)9-4-5-13-14(6-9)20-8-19-13/h1-6,8,12,16,22H,7H2,(H,19,20)(H,21,23)(H,24,25)/t12-,16+/m1/s1
Definition date:2022-06-23
Last modified:2022-07-01
Release date:2022-07-06
Identifier:(1R,2R)-1-[(1H-benzimidazole-5-carbonyl)amino]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
RS0
RS0
Name:(1S,2S)-1-[(1H-benzimidazole-5-carbonyl)amino]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:C18 H15 N3 O4
SMILES:O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cc2nc[NH]c2cc1
InChi:InChI=1S/C18H15N3O4/c22-15-3-1-2-10-11(15)7-12(18(24)25)16(10)21-17(23)9-4-5-13-14(6-9)20-8-19-13/h1-6,8,12,16,22H,7H2,(H,19,20)(H,21,23)(H,24,25)/t12-,16+/m0/s1
Definition date:2022-06-23
Last modified:2022-07-01
Release date:2022-07-06
Identifier:(1S,2S)-1-[(1H-benzimidazole-5-carbonyl)amino]-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
RS9
RS9
Name:(1R,2S)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:C19 H17 N3 O5
SMILES:O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cc2nc(CO)[NH]c2cc1
InChi:InChI=1S/C19H17N3O5/c23-8-16-20-13-5-4-9(6-14(13)21-16)18(25)22-17-10-2-1-3-15(24)11(10)7-12(17)19(26)27/h1-6,12,17,23-24H,7-8H2,(H,20,21)(H,22,25)(H,26,27)/t12-,17-/m0/s1
Definition date:2022-06-23
Last modified:2022-07-01
Release date:2022-07-06
Identifier:(1R,2S)-4-hydroxy-1-{[2-(hydroxymethyl)-1H-benzimidazole-5-carbonyl]amino}-2,3-dihydro-1H-indene-2-carboxylic acid
RSR
RSR
Name:(8R)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
Formula:C18 H17 F2 N5 O2
SMILES:O=C(O)C1(F)CN(CC21CCC2)c1nc(N)nc2[NH]c3cc(F)ccc3c12
InChi:InChI=1S/C18H17F2N5O2/c19-9-2-3-10-11(6-9)22-13-12(10)14(24-16(21)23-13)25-7-17(4-1-5-17)18(20,8-25)15(26)27/h2-3,6H,1,4-5,7-8H2,(H,26,27)(H3,21,22,23,24)/t18-/m1/s1
Definition date:2022-06-23
Last modified:2022-07-01
Release date:2022-07-06
Identifier:(8R)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
RT5
RT5
Name:(8S)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
Formula:C18 H17 F2 N5 O2
SMILES:O=C(O)C1(F)CN(CC21CCC2)c1nc(N)nc2[NH]c3cc(F)ccc3c12
InChi:InChI=1S/C18H17F2N5O2/c19-9-2-3-10-11(6-9)22-13-12(10)14(24-16(21)23-13)25-7-17(4-1-5-17)18(20,8-25)15(26)27/h2-3,6H,1,4-5,7-8H2,(H,26,27)(H3,21,22,23,24)/t18-/m0/s1
Definition date:2022-06-23
Last modified:2022-07-01
Release date:2022-07-06
Identifier:(8S)-6-(2-amino-7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
RTI
RTI
Name:(1S,2S)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:C19 H16 N2 O4
SMILES:O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cc2cc[NH]c2cc1
InChi:InChI=1S/C19H16N2O4/c22-16-3-1-2-12-13(16)9-14(19(24)25)17(12)21-18(23)11-4-5-15-10(8-11)6-7-20-15/h1-8,14,17,20,22H,9H2,(H,21,23)(H,24,25)/t14-,17+/m0/s1
Definition date:2022-06-23
Last modified:2022-07-01
Release date:2022-07-06
Identifier:(1S,2S)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
RTU
RTU
Name:(1R,2R)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:C19 H16 N2 O4
SMILES:O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cc2cc[NH]c2cc1
InChi:InChI=1S/C19H16N2O4/c22-16-3-1-2-12-13(16)9-14(19(24)25)17(12)21-18(23)11-4-5-15-10(8-11)6-7-20-15/h1-8,14,17,20,22H,9H2,(H,21,23)(H,24,25)/t14-,17+/m1/s1
Definition date:2022-06-23
Last modified:2022-07-01
Release date:2022-07-06
Identifier:(1R,2R)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
RV3
RV3
Name:3-{[(1H-benzimidazole-5-carbonyl)amino]methyl}-1H-indole-2-carboxylic acid
Formula:C18 H14 N4 O3
SMILES:O=C(O)c1[NH]c2ccccc2c1CNC(=O)c1ccc2[NH]cnc2c1
InChi:InChI=1S/C18H14N4O3/c23-17(10-5-6-14-15(7-10)21-9-20-14)19-8-12-11-3-1-2-4-13(11)22-16(12)18(24)25/h1-7,9,22H,8H2,(H,19,23)(H,20,21)(H,24,25)
Definition date:2022-06-23
Last modified:2022-07-01
Release date:2022-07-06
Identifier:3-{[(1H-benzimidazole-5-carbonyl)amino]methyl}-1H-indole-2-carboxylic acid
RVF
RVF
Name:3-{[(2-hydroxy-1H-benzimidazole-5-carbonyl)amino]methyl}-1H-indole-2-carboxylic acid
Formula:C18 H14 N4 O4
SMILES:O=C(O)c1[NH]c2ccccc2c1CNC(=O)c1cc2nc(O)[NH]c2cc1
InChi:InChI=1S/C18H14N4O4/c23-16(9-5-6-13-14(7-9)22-18(26)21-13)19-8-11-10-3-1-2-4-12(10)20-15(11)17(24)25/h1-7,20H,8H2,(H,19,23)(H,24,25)(H2,21,22,26)
Definition date:2022-06-23
Last modified:2022-07-01
Release date:2022-07-06
Identifier:3-{[(2-hydroxy-1H-benzimidazole-5-carbonyl)amino]methyl}-1H-indole-2-carboxylic acid
B6V
B6V
Name:(2~{R},4~{S})-6-ethyl-2-[(2~{E})-2-hydroxyiminoethyl]-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one
Formula:C21 H27 N3 O3
SMILES:CCN1C(=O)C2=C(O[C](C)(CC=NO)C[CH]2C=C(C)C)c3ccc(C)nc13
InChi:InChI=1S/C21H27N3O3/c1-6-24-19-16(8-7-14(4)23-19)18-17(20(24)25)15(11-13(2)3)12-21(5,27-18)9-10-22-26/h7-8,10-11,15,26H,6,9,12H2,1-5H3/b22-10+/t15-,21+/m1/s1
Definition date:2022-03-25
Last modified:2022-07-01
Release date:2022-07-06
Identifier:(2~{R},4~{S})-6-ethyl-2-[(2~{E})-2-hydroxyiminoethyl]-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one
7QC
7QC
Name:4-[5-[4-(aminomethyl)-2,6-dimethoxy-phenyl]-3-methyl-imidazol-4-yl]benzenecarbonitrile
Formula:C20 H20 N4 O2
SMILES:COc1cc(CN)cc(OC)c1c2ncn(C)c2c3ccc(cc3)C#N
InChi:InChI=1S/C20H20N4O2/c1-24-12-23-19(20(24)15-6-4-13(10-21)5-7-15)18-16(25-2)8-14(11-22)9-17(18)26-3/h4-9,12H,11,22H2,1-3H3
Definition date:2021-10-13
Last modified:2022-07-01
Release date:2022-07-06
Identifier:4-[5-[4-(aminomethyl)-2,6-dimethoxy-phenyl]-3-methyl-imidazol-4-yl]benzenecarbonitrile
SD6
SD6
Name:[(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula:C25 H44 N3 O8 S
SMILES:CC(C)C[CH](NC(=O)OC[CH]1C[CH]1CC2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O)(O)=O
InChi:InChI=1S/C25H43N3O8S/c1-15(2)10-20(28-25(32)36-14-19-12-18(19)11-16-6-4-3-5-7-16)23(30)27-21(24(31)37(33,34)35)13-17-8-9-26-22(17)29/h15-21,24,31H,3-14H2,1-2H3,(H4-,26,27,28,29,30,32,33,34,35)/p+1/t17-,18+,19-,20-,21-,24+/m0/s1
Definition date:2022-06-29
Last modified:2022-07-01
Release date:2022-07-06
Identifier:[(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
7Z8
7Z8
Name:N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexyl]nonanamide
Formula:C16 H33 N O6
SMILES:CCCCCCCCC(=O)N(C)C[CH](O)[CH](O)[CH](O)[CH](O)CO
InChi:InChI=1S/C16H33NO6/c1-3-4-5-6-7-8-9-14(21)17(2)10-12(19)15(22)16(23)13(20)11-18/h12-13,15-16,18-20,22-23H,3-11H2,1-2H3/t12-,13+,15+,16+/m0/s1
Synonyms:MEGA-9
Definition date:2022-03-02
Last modified:2022-07-01
Release date:2022-07-06
Identifier:~{N}-methyl-~{N}-[(2~{S},3~{R},4~{R},5~{R})-2,3,4,5,6-pentakis(oxidanyl)hexyl]nonanamide
Q93
Q93
Name:(1R,2R,3S,4S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
Formula:C19 H23 F N2 O3
SMILES:O=C(C1C(C(=O)O)C2CCC1C2)N1CCN(CC1)c1ccc(F)cc1
InChi:InChI=1S/C19H23FN2O3/c20-14-3-5-15(6-4-14)21-7-9-22(10-8-21)18(23)16-12-1-2-13(11-12)17(16)19(24)25/h3-6,12-13,16-17H,1-2,7-11H2,(H,24,25)/t12-,13+,16-,17+/m0/s1
Definition date:2022-06-02
Last modified:2022-07-01
Release date:2022-07-06
Identifier:(1R,2R,3S,4S)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
3YJ
3YJ
Name:11-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]-N-methyl-N-propylundecanamide
Formula:C33 H53 N O3
SMILES:CCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(O)ccc2C2CCC3(C)C(CCC3O)C21
InChi:InChI=1S/C33H53NO3/c1-4-21-34(3)31(37)14-12-10-8-6-5-7-9-11-13-24-22-25-23-26(35)15-16-27(25)28-19-20-33(2)29(32(24)28)17-18-30(33)36/h15-16,23-24,28-30,32,35-36H,4-14,17-22H2,1-3H3/t24-,28-,29+,30+,32-,33+/m1/s1
Definition date:2021-07-07
Last modified:2022-07-01
Release date:2022-07-06
Identifier:11-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]-N-methyl-N-propylundecanamide
F30
F30
Name:3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]-1H-indole-5-carboxamide
Formula:C16 H11 Br N6 O
SMILES:Brc1c[NH]c2ccc(cc21)C(=O)Nc1cccc(c1)c1nnn[NH]1
InChi:InChI=1S/C16H11BrN6O/c17-13-8-18-14-5-4-10(7-12(13)14)16(24)19-11-3-1-2-9(6-11)15-20-22-23-21-15/h1-8,18H,(H,19,24)(H,20,21,22,23)
Definition date:2021-12-14
Last modified:2022-07-01
Release date:2022-07-06
Identifier:3-bromo-N-[3-(1H-tetrazol-5-yl)phenyl]-1H-indole-5-carboxamide
F3R
F3R
Name:N~2~-(cyclohexylacetyl)-N-1H-tetrazol-5-yl-L-alaninamide
Formula:C12 H20 N6 O2
SMILES:O=C(Nc1nnn[NH]1)C(C)NC(=O)CC1CCCCC1
InChi:InChI=1S/C12H20N6O2/c1-8(11(20)14-12-15-17-18-16-12)13-10(19)7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,13,19)(H2,14,15,16,17,18,20)/t8-/m0/s1
Definition date:2021-12-14
Last modified:2022-07-01
Release date:2022-07-06
Identifier:N~2~-(cyclohexylacetyl)-N-1H-tetrazol-5-yl-L-alaninamide

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數據於2024-07-24公開中

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